(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanethioamide

• ChemBase编号: 167373
• 分子式: C13H14F2N4OS
• 平均质量: 312.3382664
• 单一同位素质量: 312.08563853
• SMILES: C(=S)([C@@H]([C@](Cn1cncn1)(c1c(cc(cc1)F)F)O)C)N
• Canonical SMILES: NC(=S)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
• InChI: InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-3-2-9(14)4-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1
• InChIKey: LZFBOQOMPIKJBI-ISVAXAHUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanethioamide
• IUPAC传统名: (2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide
• 别名: [R-(R*,R*)]-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanethioamide; (2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide; (αR,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanethioamide

登记号

• CAS号: 170863-34-0
• PubChem SID: 162261506
• PubChem CID: 10686541

理论计算性质

• Acid pKa: 12.116632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3584784
• LogD (pH = 7.4): 1.3587105
• Log P: 1.3588063
• 摩尔折射率: 90.2046 cm^3
• 极化性: 29.65022 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-Wihte Foam

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D446025

Used in the preparation of triazole antifungal agents.